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Compound Detail

CHEMBL1946530

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COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)CNC(=O)c4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946530
Phase Preclinical
Structure Type MOL
InChI Key XPIBALSDIYYAHK-OPHJYBJGSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

653.7
MW (Da)
0.69
ALogP
11
HBA
2
HBD
175.2
PSA (Ų)
0.40
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H35N5O8
MW 653.69
Aromatic Rings 1
Heavy Atoms 48
NP-Likeness 0.77

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.0 8.0 10.0 1
HeLa
CHEMBL399
 IC50 7.97 7.97 10.7 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.78 7.67 16.7 2
KB
CHEMBL398
 IC50 7.77 7.77 16.9 1
Bel-7402
CHEMBL614279
 IC50 7.65 7.65 22.4 1
KETR3
CHEMBL614637
 IC50 7.63 7.63 23.6 1
MCF7
CHEMBL387
 IC50 7.4 7.4 39.5 1
A2780
CHEMBL614004
 IC50 7.36 7.36 43.9 1
HCT-8
CHEMBL613510
 IC50 7.23 7.23 58.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 10.01 nM 8.0 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22284268
HeLa IC50 = 10.7 nM 7.97 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22284268
NON-PROTEIN TARGET IC50 = 16.69 nM 7.78 Cytotoxicity against human HELF cells assessed as cell viability after 72 hrs by... 22284268
KB IC50 = 16.91 nM 7.77 Cytotoxicity against human KB cells assessed as cell viability after 72 hrs by M... 22284268
Bel-7402 IC50 = 22.39 nM 7.65 Cytotoxicity against human Bel7402 cells assessed as cell viability after 72 hrs... 22284268
KETR3 IC50 = 23.6 nM 7.63 Cytotoxicity against human Ketr3 cells assessed as cell viability after 72 hrs b... 22284268
NON-PROTEIN TARGET IC50 = 27.68 nM 7.56 Cytotoxicity against human BGC803 cells assessed as cell viability after 72 hrs ... 22284268
MCF7 IC50 = 39.47 nM 7.4 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22284268
A2780 IC50 = 43.93 nM 7.36 Cytotoxicity against human A2780 cells assessed as cell viability after 72 hrs b... 22284268
HCT-8 IC50 = 58.55 nM 7.23 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 22284268

Literature References

PubMed DOI Target Context # Activities
22284268 10.1016/j.ejmech.2012.01.017 NON-PROTEIN TARGET 2
22284268 10.1016/j.ejmech.2012.01.017 HCT-8 1
22284268 10.1016/j.ejmech.2012.01.017 Bel-7402 1
22284268 10.1016/j.ejmech.2012.01.017 KETR3 1
22284268 10.1016/j.ejmech.2012.01.017 A2780 1
22284268 10.1016/j.ejmech.2012.01.017 MCF7 1
22284268 10.1016/j.ejmech.2012.01.017 A549 1
22284268 10.1016/j.ejmech.2012.01.017 HeLa 1
22284268 10.1016/j.ejmech.2012.01.017 KB 1

Data from ChEMBL 36 via Core Engine